Understanding the Unusual Response to High Pressure in KBe2BO3F2

Autor: D. H. Yu, M. Avdeev, D. H. Sun, L. Q. Huston, Thomas B. Shiell, Q. B. Sun, T. Lu, Q. Gu, H. Liu, J. E. Bradby, N. Yie, Y. Liu, J. Y. Wang, G. J. McIntyre
Jazyk: angličtina
Rok vydání: 2017
Předmět:
Zdroj: Scientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
Druh dokumentu: article
ISSN: 2045-2322
DOI: 10.1038/s41598-017-04323-2
Popis: Abstract Strong anisotropic compression with pressure on the remarkable non-linear optical material KBe2BO3F2 has been observed with the linear compression coefficient along the c axis found to be about 40 times larger than that along the a axis. An unusual non-monotonic pressure response was observed for the a lattice parameter. The derived bulk modulus of 31 ± 1 GPa indicates that KBe2BO3F2 is a very soft oxide material yet with stable structure up to 45 GPa. A combination of high-pressure synchrotron powder X-ray diffraction, high-pressure Raman spectroscopy, and Density Functional Theory calculations points to the mechanism for the unusual pressure response being due to the competition between the K-F bond length and K-F-K bond angle and the coupling between the stretching and twisting vibration modes.
Databáze: Directory of Open Access Journals
Nepřihlášeným uživatelům se plný text nezobrazuje